An In-Depth View of Hardware Issues, Programming Practices, and Implementation of Key Methods

Exploring the challenges of parallel programming from the perspective of quantum chemists, Parallel Computing in Quantum Chemistry thoroughly covers topics relevant to designing and implementing parallel quantum chemistry programs.

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Janssen, Curtis L.; Nielsen, Ida M. B.

Introduction. Parallel Computer Architectures. Communication via Message-Passing. Multi-Threading.Parallel Performance Evaluation.Parallel Program Design.Two-Electron Integral Evaluation.The Hartree-Fock Method.Second-Order Moller-Plesset Perturbation Theory.Local Moller-Plesset Perturbation Theory. Appendices. Index.